3-{[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)amino}-1-phenylpropan-1-ol

• ChemBase编号: 569457
• 分子式: C17H24ClN3O
• 平均质量: 321.84496
• 单一同位素质量: 321.16079008
• SMILES: c1(c(n(nc1CC)C)Cl)CN(CCC(c1ccccc1)O)C
• Canonical SMILES: CCc1nn(c(c1CN(CCC(c1ccccc1)O)C)Cl)C
• InChI: InChI=1S/C17H24ClN3O/c1-4-15-14(17(18)21(3)19-15)12-20(2)11-10-16(22)13-8-6-5-7-9-13/h5-9,16,22H,4,10-12H2,1-3H3
• InChIKey: LHNPDIOTSVAFNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)amino}-1-phenylpropan-1-ol
• IUPAC传统名: 3-{[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl](methyl)amino}-1-phenylpropan-1-ol
• 别名: 3-[[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)amino]-1-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.443495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9291843
• LogD (pH = 7.4): 2.428483
• Log P: 2.6475618
• 摩尔折射率: 102.9689 cm^3
• 极化性: 35.341457 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.13
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7